Abstract :
We report a theoretical study about the effects of the thiophene and 1, 3, 4-oxadiazol groups on five organic
molecules with help of DFT and TD-DFT calculations. By using DFT/B3LYP/6-31G(d, p) to investigate the
electronic structures and related properties for studied compounds in ground state, which can be found that the
alkyloxy group has no effect on the HOMO-LUMO gap. The lower LUMO energy for BBN2 and BBN2F2 or larger
electron affinity (EA), which are also favorable for hole transport. The higher HOMO energy for BHT2 and BBT2Br4
or smaller ionization potential (IP), which are also favorable for electron transport. The maps of electrostatic potential
(MEP) for the fives diodes, is discussed in term of colors change and ligand groups presence, reactivity indices,
showed for BBN2 and BBN2F2 as a strong electrophile. The AIM analysis reveals bonds in compounds belong to
closed-shell type interactions, and another side, we used TD-DFT/B3LYP, CPCM/TD-DFT-B3LYP in gas and
solvent phase respectively as a quantum methods to investigated the Photophysical properties in excited for thiophene
and 1, 3, 4-oxadiazol ligand, absence of solvatochromism in all absorptions spectra. To achieve deep blue emission,
with increasing 1, 3, 4-oxadiazol group and achieved the hypsochromic shift. The thiophene group shows the reverse
and emits red color.
Keyword :
OLED, Reactivity index, Topological analysis, MEP, DFT and TD-DFT.